CID 141350372

Methyl 4-(acetylamino)-5-(ethylsulfonyl)-2-methoxybenzoate

Structural Information

Molecular Formula
C13H17NO6S
SMILES
CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)OC)OC)NC(=O)C
InChI
InChI=1S/C13H17NO6S/c1-5-21(17,18)12-6-9(13(16)20-4)11(19-3)7-10(12)14-8(2)15/h6-7H,5H2,1-4H3,(H,14,15)
InChIKey
NOPALXAZCYDHGO-UHFFFAOYSA-N
Compound name
methyl 4-acetamido-5-ethylsulfonyl-2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07767 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.084946 167.0
[M+Na]+ 338.066888 174.3
[M-H]- 314.070394 171.0
[M+NH4]+ 333.111493 181.7
[M+K]+ 354.040828 172.8
[M+H-H2O]+ 298.074930 160.4
[M+HCOO]- 360.075871 184.1
[M+CH3COO]- 374.091521 205.7
[M+Na-2H]- 336.052336 167.9
[M]+ 315.07712142 174.6
[M]- 315.07821858 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.